README stress_vcm
=================
Contents:
- in.stress_vcm: Example script showing how to remove binned
velocities of center of mass (VCM) from stress calculations.
- stress_comparison.19Nov24.png: Plot shows the stress
calculated in bars on the y axis for each positional bin on
the x axis. Plotted are three different time steps from
stress profiles with and without the VCM removed. Plot
generated using Python.
- stress_xx.19Nov24.out: Output file generated by fix ave/time.
- log.19Nov24.stress_vcm.g++.1: LAMMPS log file with 1 proc.
- log.19Nov24.stress_vcm.g++.4: LAMMPS log file with 4 procs.
Notes:
- Running this script as-is will generate two files. A log
file with thermodynamic data and a stress_xx.out file
containing the binned stress profile with the VCM removed.
- To generate the binned stress profile without removing the
VCM then the compute stress/atom command at step three
needs the last keyword "ch_temp_vcm" to be replaced with
"NULL".
- Uncommenting the line under "Atom dump" will generate an
all atom dump file every 50 time steps containing atom ID,
type, and xyz coordinates.
- Uncommenting the lines under "Image dumps" will generate
.jpg image files every 250 timesteps.
- Uncommenting lines under "Movie dump" will generate a .avi
movie file showing timesteps every 125 timesteps.
